[1-amino-1-(3,5-dimethylphenyl)but-3-ynyl] carbamate

C13H16N2O2 — CID 174764404

IUPAC[1-amino-1-(3,5-dimethylphenyl)but-3-ynyl] carbamate
SMILESC#CCC(N)(OC(N)=O)c1cc(C)cc(C)c1
InChIInChI=1S/C13H16N2O2/c1-4-5-13(15,17-12(14)16)11-7-9(2)6-10(3)8-11/h1,6-8H,5,15H2,2-3H3,(H2,14,16)
InChIKeyZZRJRCCBZOQLDT-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.53
Rot. Bonds3

About [1-amino-1-(3,5-dimethylphenyl)but-3-ynyl] carbamate

[1-amino-1-(3,5-dimethylphenyl)but-3-ynyl] carbamate (PubChem CID 174764404) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is [1-amino-1-(3,5-dimethylphenyl)but-3-ynyl] carbamate.

Molecular Properties

Compound Name[1-amino-1-(3,5-dimethylphenyl)but-3-ynyl] carbamate
PubChem CID174764404
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name[1-amino-1-(3,5-dimethylphenyl)but-3-ynyl] carbamate
SMILESC#CCC(N)(OC(N)=O)c1cc(C)cc(C)c1
InChIInChI=1S/C13H16N2O2/c1-4-5-13(15,17-12(14)16)11-7-9(2)6-10(3)8-11/h1,6-8H,5,15H2,2-3H3,(H2,14,16)
InChIKeyZZRJRCCBZOQLDT-UHFFFAOYSA-N
XLogP1.53
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,4,6-trimethylphenyl)but-3-yn-1-one
CID 114962026
[(2R)-1,1,1-trichloro-2-methylpent-4-yn-2-yl] carbamate
CID 95562042
[2-methyl-1-(4-prop-2-ynylphenyl)propan-2-yl] carbamate
CID 150441455
[1-(2-amino-4-methylphenyl)-2-methylpropan-2-yl] carbamate
CID 151911054
2-[3-methyl-5-(trifluoromethyl)phenyl]pent-4-yn-2-ol
CID 130211257
(2R)-2-amino-2-(3,5-dimethylphenyl)propan-1-ol
CID 130775708
(3,5-dimethylphenyl)methanetriamine
CID 143122462
ethyl 2,2-bis(3,5-dimethylphenyl)-2-methoxyacetate
CID 54018003
1-bromo-3,7,7-trimethyl-3-(3-methylphenyl)dec-9-yn-2-one
CID 171078953
2-amino-2-(4-hydroxyphenyl)pent-4-ynamide
CID 57090520
carbamic acid;(2,4,6-trimethylphenyl)methyl carbamate
CID 175063569
2,2-dichloropent-4-ynamide
CID 91210265

Frequently Asked Questions

What is the IUPAC name of [1-amino-1-(3,5-dimethylphenyl)but-3-ynyl] carbamate?
The IUPAC name of [1-amino-1-(3,5-dimethylphenyl)but-3-ynyl] carbamate (CID 174764404) is [1-amino-1-(3,5-dimethylphenyl)but-3-ynyl] carbamate.
What is the SMILES notation for [1-amino-1-(3,5-dimethylphenyl)but-3-ynyl] carbamate?
The canonical SMILES for [1-amino-1-(3,5-dimethylphenyl)but-3-ynyl] carbamate is C#CCC(N)(OC(N)=O)c1cc(C)cc(C)c1.
What is the InChIKey of [1-amino-1-(3,5-dimethylphenyl)but-3-ynyl] carbamate?
The InChIKey is ZZRJRCCBZOQLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-4-5-13(15,17-12(14)16)11-7-9(2)6-10(3)8-11/h1,6-8H,5,15H2,2-3H3,(H2,14,16).
What are the key properties of [1-amino-1-(3,5-dimethylphenyl)but-3-ynyl] carbamate?
[1-amino-1-(3,5-dimethylphenyl)but-3-ynyl] carbamate has a molecular weight of 232.28 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-1-(3,5-dimethylphenyl)but-3-ynyl] carbamate is sourced from PubChem (CID 174764404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).